Subject: G03: LANL2DZ basis set for Se Te...

From: "CHEMPATH, SHAJI" <shaji(at)berkeley.edu>
Date: Wed, 04 Aug 2004 15:26:01 -0700

Hello CCLers

I get the following warning while using LANL2DZ basis set for Se or (Te) atom  in Gaussian 03.

" Warning!  Se atom    1 may be hypervalent but has no d functions."

In the Gaussian book (Exploring Chemistry.. Foresman and Frisch) I saw something about  adding 
diffuse functions manually with a file called "plus.gbn"

do I have to add  d functions manually?
or is the LANL2DZ basis set good enough. I am mainly interested in the structure of molecules like 
(H2SeO4)

I saw a thread titled "generating or augmenting basis sets" from last year on ccl.net 
but could not find the answer. Thanks a lot for your help

--------------------------------------------
Shaji Chempath